AN ALLEGED DISTORTED ROTATION

1996 ◽  
Vol 05 (03) ◽  
pp. 497-510
Author(s):  
ROLAND NOJAROV
Keyword(s):  
Excited States ◽  
High Frequency ◽  
Transition Probabilities ◽  
Canonical Quantization ◽  
Dipole Model ◽  
Excitation Energies ◽  
High Frequency Modes

The Giant Angle Dipole model describes a contrarotational (scissors) motion with superimposed deformation distortions. They cause changes in the mass and stiffness parameters and the physical observables (excitation energies and transition probabilities) corresponding to undistorted scissors motion. It is shown here that the observables, derived in this model using normalized excited states, coincide with the predictions for the low- and high-frequency modes with [Formula: see text] and 2, obtained by a recent canonical quantization of the isovector rotor, where no deformation distortions are assumed.

EXCITED STATES OF DEFORMABLE TRIAXIAL ODD 165Ho AND 167Er NUCLEI

2006 ◽  
Vol 15 (03) ◽  
pp. 719-736 ◽  
Author(s):  
SH. SHARIPOV ◽  
M. J. ERMAMATOV ◽  
J. K. BAYIMBETOVA
Keyword(s):  
Excited States ◽  
High Spin ◽  
Single Particle ◽  
Transition Probabilities ◽  
Spin States ◽  
Quadrupole Moments ◽  
Excitation Energies ◽  
High Spin States ◽  
Vibrational Excitations

Rotationally single-particle and vibrational excitations of two deformable triaxial odd 165 Ho and 167 Er nuclei are investigated with allowance for the interaction of collective and single-particle states. The ratios of excitation energies, of reduced E2 transition probabilities, and of quadrupole moments of these nuclei are calculated up to high-spin states.

scholarly journals Exploitation of Baird Aromaticity and Clar’s Rule for Tuning the Triplet Energies of Polycyclic Aromatic Hydrocarbons

Chemistry ◽  
2021 ◽  
Vol 3 (2) ◽  
pp. 532-549
Author(s):  
Felix Plasser
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Excited States ◽  
Aromatic Hydrocarbons ◽  
Density Functional ◽  
Materials Science ◽  
Chemical Shifts ◽  
Qualitative Description ◽  
Triplet States ◽  
Excitation Energies ◽  
Polycyclic Aromatic

Polycyclic aromatic hydrocarbons (PAH) are a prominent substance class with a variety of applications in molecular materials science. Their electronic properties crucially depend on the bond topology in ways that are often highly non-intuitive. Here, we study, using density functional theory, the triplet states of four biphenylene-derived PAHs finding dramatically different triplet excitation energies for closely related isomeric structures. These differences are rationalised using a qualitative description of Clar sextets and Baird quartets, quantified in terms of nucleus independent chemical shifts, and represented graphically through a recently developed method for visualising chemical shielding tensors (VIST). The results are further interpreted in terms of a 2D rigid rotor model of aromaticity and through an analysis of the natural transition orbitals involved in the triplet excited states showing good consistency between the different viewpoints. We believe that this work constitutes an important step in consolidating these varying viewpoints of electronically excited states.

Modification of HAM/3 excitation energies for ΠΠ* transitions of linear molecules

1980 ◽  
Vol 58 (16) ◽  
pp. 1687-1690 ◽  
Author(s):  
Delano P. Chong
Keyword(s):  
Excitation Energy ◽  
Explicit Expression ◽  
Excited States ◽  
Configuration Interaction ◽  
Excitation Energies ◽  
Carbon Suboxide ◽  
Numerical Examples ◽  
Energy Correction ◽  
Linear Molecules ◽  
Configuration Interaction Calculations

The excitation energies calculated by the HAM/3 procedure for ΠΠ* transitions in linear molecules can be internally inconsistent by as much as ± 0.6 eV. In the recent study by Åsbrink etal., the problem was avoided by adopting Recknagel's expressions and requiring the proper average ΠΠ* excitation energy. In this paper, we trace the small inconsistency back to its origin in HAM/3 theory and derive the analytical expression for the energy correction as well as Recknagel's formulas. Numerical examples studied include all seven linear molecules investigated by Åsbrink etal. The explicit expression for the correction enables us to perform meaningful configuration-interaction calculations on the excited states, as illustrated by the carbon suboxide molecule.

Shock Mitigation by Energy Reversal to the High Frequency Modes

2014 ◽  
Author(s):  
Mohammad A. AL-Shudeifat ◽  
Alexander F. Vakakis ◽  
Lawrence A. Bergman
Keyword(s):  
High Frequency ◽  
Large Scale ◽  
Computational Study ◽  
Dynamic Structure ◽  
Frequency Mode ◽  
Frame Structure ◽  
Shock Energy ◽  
Modal Damping ◽  
Shock Mitigation ◽  
High Frequency Modes

In this computational study, a light-weight dynamic device is investigated for passive energy reversal from the lowest frequency mode to the high frequency modes of a large-scale frame structure for rapid shock mitigation. The device is based on the single-sided vibro-impact mechanism. It has two functions for passive energy transfer: a nonlinear energy sink (NES) for local energy dissipation and an energy pump to high frequency modes where a significant amount of the shock energy is rapidly dissipated. As a result, a significant portion of the shock energy induced into the linear dynamic structure can be passively reversed from the lowest frequency mode to the high frequency modes and rapidly dissipated by their modal damping. The amount of the energy dissipated by the modal damping of the high frequency modes can be controlled by the amount of inherent damping in the device. Ideally, the device can passively reverse up to 80% of the input shock energy from the lowest frequency mode to the high frequency modes when its damping is assumed to be zero and its impact coefficient of restitution is equal to unity. The shock energy redistribution between this device and the high frequency modes is found to be efficient for rapid shock mitigation in the considered 9-story dynamic structure.

Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN

2017 ◽  
Vol 19 (44) ◽  
pp. 30089-30096 ◽  
Author(s):  
Jie J. Bao ◽  
Laura Gagliardi ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Excited States ◽  
Density Functional ◽  
Excitation Energies ◽  
Functional Theory ◽  
Pair Density

MC-PDFT is more accurate than CR-EOM-CCSD(T) or TDDFT when averaged over the first four adiabatic excitation energies of CN.

scholarly journals 0+ States of 8Be

1968 ◽  
Vol 21 (3) ◽  
pp. 239 ◽  
Author(s):  
FC Barker ◽  
HJ Hay ◽  
PB Treacy
Keyword(s):  
Excited State ◽  
Excited States ◽  
Cross Section ◽  
Scattering Data ◽  
Excitation Energies ◽  
R Matrix ◽  
Channel Radius

The light even nuclei with A ;;;. 10 have 0+ excited states near 6 MeV, probably with large (X-particle reduced widths. A similar state in BBe would be very broad. Evidence for 0+ excited states in BBe has been obtained here using many-level R-matrix fits to known (X-(X scattering data, but the excitation energies depend strongly on the assumed channel radius. For a simultaneous fit to the 9Be(p, d)BBe cross section, assuming these higher states are not strongly populated, the channel radius is restricted to (7~~) fm, implying a 0+ excited state at (6=f3) MeV of width (9=f4) MeV.

scholarly journals Exploitation of Baird Aromaticity and Clar's Rule for Tuning the Triplet Energies of Polycyclic Aromatic Hydrocarbons

2021 ◽  
Author(s):  
Felix Plasser
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Excited States ◽  
Aromatic Hydrocarbons ◽  
Density Functional ◽  
Materials Science ◽  
Chemical Shifts ◽  
Qualitative Description ◽  
Triplet States ◽  
Excitation Energies ◽  
Polycyclic Aromatic

Polycyclic aromatic hydrocarbons (PAH) are a prominent substance class with a variety of applications in molecular materials science. Their electronic properties crucially depend on the bond topology in ways that are often highly non-intuitive. Here, we study, using density functional theory, the triplet states of four PAHs based on the biphenylene motif finding dramatically different triplet excitation energies for closely related isomeric structures. These differences are rationalised using a qualitative description of Clar sextets and Baird quartets, quantified in terms of nucleus independent chemical shifts, and represented graphically through a recently developed method for visualising chemical shielding tensors (VIST). These results are further interpreted in terms of a 2D rigid rotor model of aromaticity and through an analysis of the natural transition orbitals involved in the triplet excited states showing good consistency between the different viewpoints. We believe that this work constitutes an important step in consolidating these varying viewpoints of electronically excited states.

scholarly journals Low-Cost Molecular Excited States from a State-Averaged Resonating Hartree-Fock Approach

2019 ◽  
Author(s):  
Jacob Nite ◽  
Carlos A. Jimenez-Hoyos
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Low Cost ◽  
Computational Cost ◽  
Mean Field ◽  
Chem Phys ◽  
Spin Projection ◽  
Excitation Energies ◽  
Hartree Fock ◽  
Orbital Relaxation

Quantum chemistry methods that describe excited states on the same footing as the ground state are generally scarce. In previous work, Gill et al. (J. Phys. Chem. A 112, 13164 (2008)) and later Sundstrom and Head-Gordon (J. Chem. Phys. 140, 114103 (2014)) considered excited states resulting from a non-orthogonal configuration interaction (NOCI) on stationary solutions of the Hartree–Fock equations. We build upon those contributions and present the state-averaged resonating Hartree–Fock (sa-ResHF) method, which differs from NOCI in that spin-projection and orbital relaxation effects are incorporated from the onset. Our results in a set of small molecules (alanine, formaldehyde, acetaldehyde, acetone, formamide, and ethylene) suggest that sa-ResHF excitation energies are a notable improvement over configuration interaction singles (CIS), at a mean-field computational cost. The orbital relaxation in sa-ResHF, in the presence of a spin-projection operator, generally results in excitation energies that are closer to the experimental values than the corresponding NOCI ones.

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